!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 Supported species : Ca H O Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTT (Configuration in file "config-Ca-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 769.285138019646 2^p V(r_1,...,r_N) = 769.2851380196595 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 1 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 2 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 3 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 4 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 5 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 6 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 7 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 8 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 9 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 10 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 11 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 12 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 13 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 14 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 15 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 16 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 17 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 18 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 19 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 20 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 21 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 22 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 23 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 24 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 25 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 26 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 27 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 28 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 | 1.14609914e+01 -1.36452333e+01 -2.48266215e+00 29 -1.76251354e+01 1.49547622e+01 3.31214097e+00 | -1.76251354e+01 1.49547622e+01 3.31214097e+00 30 -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 | -4.90218114e+00 -9.15296640e+00 -5.66866967e+00 31 1.10663251e+01 7.84343755e+00 4.83919086e+00 | 1.10663251e+01 7.84343755e+00 4.83919086e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTF (Configuration in file "config-Ca-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 287.9119814980615 2^p V(r_1,...,r_N) = 287.91198149806183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02116672e+01 2.15119009e+01 -3.48272742e+01 | 1.02116672e+01 2.15119009e+01 -3.48272742e+01 1 -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 | -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 2 -1.08318686e+01 -7.69549635e+00 3.07621067e+01 | -1.08318686e+01 -7.69549635e+00 3.07621067e+01 3 1.40427001e+01 -3.62802282e+00 4.00068388e+01 | 1.40427001e+01 -3.62802282e+00 4.00068388e+01 4 1.02116672e+01 2.15119009e+01 -3.48272742e+01 | 1.02116672e+01 2.15119009e+01 -3.48272742e+01 5 -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 | -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 6 -1.08318686e+01 -7.69549635e+00 3.07621067e+01 | -1.08318686e+01 -7.69549635e+00 3.07621067e+01 7 1.40427001e+01 -3.62802282e+00 4.00068388e+01 | 1.40427001e+01 -3.62802282e+00 4.00068388e+01 8 1.02116672e+01 2.15119009e+01 -3.48272742e+01 | 1.02116672e+01 2.15119009e+01 -3.48272742e+01 9 -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 | -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 10 -1.08318686e+01 -7.69549635e+00 3.07621067e+01 | -1.08318686e+01 -7.69549635e+00 3.07621067e+01 11 1.40427001e+01 -3.62802282e+00 4.00068388e+01 | 1.40427001e+01 -3.62802282e+00 4.00068388e+01 12 1.02116672e+01 2.15119009e+01 -3.48272742e+01 | 1.02116672e+01 2.15119009e+01 -3.48272742e+01 13 -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 | -1.34224987e+01 -1.01883817e+01 -3.59416713e+01 14 -1.08318686e+01 -7.69549635e+00 3.07621067e+01 | -1.08318686e+01 -7.69549635e+00 3.07621067e+01 15 1.40427001e+01 -3.62802282e+00 4.00068388e+01 | 1.40427001e+01 -3.62802282e+00 4.00068388e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFT (Configuration in file "config-Ca-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 293.9671638481788 2^p V(r_1,...,r_N) = 293.9671638481797 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 | 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 1 -1.62833491e+01 3.68928699e+01 -6.47726134e+00 | -1.62833491e+01 3.68928699e+01 -6.47726134e+00 2 -1.46496375e+01 -3.75189386e+01 7.87680515e+00 | -1.46496375e+01 -3.75189386e+01 7.87680515e+00 3 1.91550714e+01 3.51132229e+01 1.00182376e+01 | 1.91550714e+01 3.51132229e+01 1.00182376e+01 4 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 | 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 5 -1.62833491e+01 3.68928699e+01 -6.47726134e+00 | -1.62833491e+01 3.68928699e+01 -6.47726134e+00 6 -1.46496375e+01 -3.75189386e+01 7.87680515e+00 | -1.46496375e+01 -3.75189386e+01 7.87680515e+00 7 1.91550714e+01 3.51132229e+01 1.00182376e+01 | 1.91550714e+01 3.51132229e+01 1.00182376e+01 8 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 | 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 9 -1.62833491e+01 3.68928699e+01 -6.47726134e+00 | -1.62833491e+01 3.68928699e+01 -6.47726134e+00 10 -1.46496375e+01 -3.75189386e+01 7.87680515e+00 | -1.46496375e+01 -3.75189386e+01 7.87680515e+00 11 1.91550714e+01 3.51132229e+01 1.00182376e+01 | 1.91550714e+01 3.51132229e+01 1.00182376e+01 12 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 | 1.17779152e+01 -3.44871543e+01 -1.14177814e+01 13 -1.62833491e+01 3.68928699e+01 -6.47726134e+00 | -1.62833491e+01 3.68928699e+01 -6.47726134e+00 14 -1.46496375e+01 -3.75189386e+01 7.87680515e+00 | -1.46496375e+01 -3.75189386e+01 7.87680515e+00 15 1.91550714e+01 3.51132229e+01 1.00182376e+01 | 1.91550714e+01 3.51132229e+01 1.00182376e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFF (Configuration in file "config-Ca-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 101.93438839710038 2^p V(r_1,...,r_N) = 101.93438839710045 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.55343488e+00 -3.09192513e+01 -3.19463881e+01 | -5.55343488e+00 -3.09192513e+01 -3.19463881e+01 1 5.16094916e+00 2.60359532e+01 -2.57990833e+01 | 5.16094916e+00 2.60359532e+01 -2.57990833e+01 2 1.46693330e+01 -2.99711413e+01 2.88271658e+01 | 1.46693330e+01 -2.99711413e+01 2.88271658e+01 3 -1.42768472e+01 3.48544395e+01 2.89183055e+01 | -1.42768472e+01 3.48544395e+01 2.89183055e+01 4 -5.55343488e+00 -3.09192513e+01 -3.19463881e+01 | -5.55343488e+00 -3.09192513e+01 -3.19463881e+01 5 5.16094916e+00 2.60359532e+01 -2.57990833e+01 | 5.16094916e+00 2.60359532e+01 -2.57990833e+01 6 1.46693330e+01 -2.99711413e+01 2.88271658e+01 | 1.46693330e+01 -2.99711413e+01 2.88271658e+01 7 -1.42768472e+01 3.48544395e+01 2.89183055e+01 | -1.42768472e+01 3.48544395e+01 2.89183055e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTT (Configuration in file "config-Ca-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 288.52451534793016 2^p V(r_1,...,r_N) = 288.52451534792993 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 | -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 1 2.92646634e+01 -1.15754914e+01 7.94235259e+00 | 2.92646634e+01 -1.15754914e+01 7.94235259e+00 2 3.51933186e+01 1.57219109e+01 -1.28438936e+01 | 3.51933186e+01 1.57219109e+01 -1.28438936e+01 3 -3.49614599e+01 6.14798186e-02 1.01002188e+01 | -3.49614599e+01 6.14798186e-02 1.01002188e+01 4 -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 | -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 5 2.92646634e+01 -1.15754914e+01 7.94235259e+00 | 2.92646634e+01 -1.15754914e+01 7.94235259e+00 6 3.51933186e+01 1.57219109e+01 -1.28438936e+01 | 3.51933186e+01 1.57219109e+01 -1.28438936e+01 7 -3.49614599e+01 6.14798186e-02 1.01002188e+01 | -3.49614599e+01 6.14798186e-02 1.01002188e+01 8 -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 | -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 9 2.92646634e+01 -1.15754914e+01 7.94235259e+00 | 2.92646634e+01 -1.15754914e+01 7.94235259e+00 10 3.51933186e+01 1.57219109e+01 -1.28438936e+01 | 3.51933186e+01 1.57219109e+01 -1.28438936e+01 11 -3.49614599e+01 6.14798186e-02 1.01002188e+01 | -3.49614599e+01 6.14798186e-02 1.01002188e+01 12 -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 | -2.94965222e+01 -4.20789927e+00 -5.19867776e+00 13 2.92646634e+01 -1.15754914e+01 7.94235259e+00 | 2.92646634e+01 -1.15754914e+01 7.94235259e+00 14 3.51933186e+01 1.57219109e+01 -1.28438936e+01 | 3.51933186e+01 1.57219109e+01 -1.28438936e+01 15 -3.49614599e+01 6.14798186e-02 1.01002188e+01 | -3.49614599e+01 6.14798186e-02 1.01002188e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTF (Configuration in file "config-Ca-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 110.77573679344997 2^p V(r_1,...,r_N) = 110.77573679345005 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.58334625e+01 1.56383595e+00 -3.31452781e+01 | -3.58334625e+01 1.56383595e+00 -3.31452781e+01 1 2.80425868e+01 2.42310846e+00 -2.95231225e+01 | 2.80425868e+01 2.42310846e+00 -2.95231225e+01 2 3.56567242e+01 3.35030847e+00 3.20314987e+01 | 3.56567242e+01 3.35030847e+00 3.20314987e+01 3 -2.78658485e+01 -7.33725288e+00 3.06369019e+01 | -2.78658485e+01 -7.33725288e+00 3.06369019e+01 4 -3.58334625e+01 1.56383595e+00 -3.31452781e+01 | -3.58334625e+01 1.56383595e+00 -3.31452781e+01 5 2.80425868e+01 2.42310846e+00 -2.95231225e+01 | 2.80425868e+01 2.42310846e+00 -2.95231225e+01 6 3.56567242e+01 3.35030847e+00 3.20314987e+01 | 3.56567242e+01 3.35030847e+00 3.20314987e+01 7 -2.78658485e+01 -7.33725288e+00 3.06369019e+01 | -2.78658485e+01 -7.33725288e+00 3.06369019e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FFT (Configuration in file "config-Ca-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 136.05191861218677 2^p V(r_1,...,r_N) = 136.0519186121868 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.96066073e+01 -3.38460758e+01 2.18771488e+00 | -2.96066073e+01 -3.38460758e+01 2.18771488e+00 1 3.69553548e+01 3.49543697e+01 -1.60016712e+01 | 3.69553548e+01 3.49543697e+01 -1.60016712e+01 2 3.73591659e+01 -3.80314613e+01 6.82758376e+00 | 3.73591659e+01 -3.80314613e+01 6.82758376e+00 3 -4.47079135e+01 3.69231674e+01 6.98637260e+00 | -4.47079135e+01 3.69231674e+01 6.98637260e+00 4 -2.96066073e+01 -3.38460758e+01 2.18771488e+00 | -2.96066073e+01 -3.38460758e+01 2.18771488e+00 5 3.69553548e+01 3.49543697e+01 -1.60016712e+01 | 3.69553548e+01 3.49543697e+01 -1.60016712e+01 6 3.73591659e+01 -3.80314613e+01 6.82758376e+00 | 3.73591659e+01 -3.80314613e+01 6.82758376e+00 7 -4.47079135e+01 3.69231674e+01 6.98637260e+00 | -4.47079135e+01 3.69231674e+01 6.98637260e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.11864203661188233 2^p V(r_1,...,r_N) = 0.11864203661188395 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 1 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 2 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 3 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 4 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 5 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 6 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 7 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 8 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 9 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 10 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 11 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 12 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 13 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 14 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 15 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 16 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 17 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 18 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 19 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 20 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 21 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 22 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 23 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 24 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 25 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 26 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 27 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 28 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 29 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 30 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 31 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.2064480830696946 2^p V(r_1,...,r_N) = -2.2064480830696946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 1 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 2 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 3 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 4 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 5 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 6 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 7 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 8 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 9 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 10 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 11 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 12 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 13 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 14 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 15 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.2752076898084303 2^p V(r_1,...,r_N) = -0.275207689808433 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 1 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 2 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 3 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 4 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 5 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 6 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 7 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 8 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 9 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 10 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 11 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 12 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 13 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 14 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 15 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.0863486634913492 2^p V(r_1,...,r_N) = 0.08634866349134875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.45162988e-02 3.19560223e-02 6.64147158e-02 | -4.45162988e-02 3.19560223e-02 6.64147158e-02 1 -3.74625731e-01 -5.26100878e-02 3.45226985e-01 | -3.74625731e-01 -5.26100878e-02 3.45226985e-01 2 8.08309243e-02 -1.04006711e-01 1.60032739e-02 | 8.08309243e-02 -1.04006711e-01 1.60032739e-02 3 3.38311106e-01 1.24660776e-01 -4.27644974e-01 | 3.38311106e-01 1.24660776e-01 -4.27644974e-01 4 -4.45162988e-02 3.19560223e-02 6.64147158e-02 | -4.45162988e-02 3.19560223e-02 6.64147158e-02 5 -3.74625731e-01 -5.26100878e-02 3.45226985e-01 | -3.74625731e-01 -5.26100878e-02 3.45226985e-01 6 8.08309243e-02 -1.04006711e-01 1.60032739e-02 | 8.08309243e-02 -1.04006711e-01 1.60032739e-02 7 3.38311106e-01 1.24660776e-01 -4.27644974e-01 | 3.38311106e-01 1.24660776e-01 -4.27644974e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.190193319664214 2^p V(r_1,...,r_N) = 0.19019331966421402 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 1 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 2 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 3 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 4 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 5 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 6 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 7 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 8 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 9 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 10 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 11 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 12 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 13 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 14 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 15 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.0788133818021655 2^p V(r_1,...,r_N) = -1.078813381802168 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.26720127e+00 4.58833454e-01 1.30624950e+00 | 1.26720127e+00 4.58833454e-01 1.30624950e+00 1 -1.00314361e+00 1.22756661e-01 9.52455850e-01 | -1.00314361e+00 1.22756661e-01 9.52455850e-01 2 -1.90649713e+00 1.49192481e-01 -1.47671537e+00 | -1.90649713e+00 1.49192481e-01 -1.47671537e+00 3 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 | 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 4 1.26720127e+00 4.58833454e-01 1.30624950e+00 | 1.26720127e+00 4.58833454e-01 1.30624950e+00 5 -1.00314361e+00 1.22756661e-01 9.52455850e-01 | -1.00314361e+00 1.22756661e-01 9.52455850e-01 6 -1.90649713e+00 1.49192481e-01 -1.47671537e+00 | -1.90649713e+00 1.49192481e-01 -1.47671537e+00 7 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 | 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.2743228495571388 2^p V(r_1,...,r_N) = -0.27432284955713915 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.10843293e+00 1.18904801e-01 1.00425764e+00 | 1.10843293e+00 1.18904801e-01 1.00425764e+00 1 -8.16262001e-02 -1.07400846e-01 5.02069986e-01 | -8.16262001e-02 -1.07400846e-01 5.02069986e-01 2 -2.04070704e+00 5.84391802e-01 -8.66449695e-01 | -2.04070704e+00 5.84391802e-01 -8.66449695e-01 3 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 | 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 4 1.10843293e+00 1.18904801e-01 1.00425764e+00 | 1.10843293e+00 1.18904801e-01 1.00425764e+00 5 -8.16262001e-02 -1.07400846e-01 5.02069986e-01 | -8.16262001e-02 -1.07400846e-01 5.02069986e-01 6 -2.04070704e+00 5.84391802e-01 -8.66449695e-01 | -2.04070704e+00 5.84391802e-01 -8.66449695e-01 7 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 | 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 76.85647788871432 2^p V(r_1,...,r_N) = 76.85647788871381 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 1 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 2 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 3 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 4 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 5 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 6 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 7 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 8 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 9 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 10 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 11 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 12 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 13 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 14 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 15 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 16 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 17 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 18 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 19 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 20 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 21 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 22 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 23 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 24 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 25 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 26 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 27 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 28 -2.50213478e+00 -5.09894707e+00 3.28569327e-01 | -2.50213478e+00 -5.09894707e+00 3.28569327e-01 29 1.06232499e+00 -1.69431614e+00 3.84096665e-01 | 1.06232499e+00 -1.69431614e+00 3.84096665e-01 30 -1.37037072e+00 3.92961700e+00 7.67392724e-01 | -1.37037072e+00 3.92961700e+00 7.67392724e-01 31 2.81018051e+00 2.86364620e+00 -1.48005872e+00 | 2.81018051e+00 2.86364620e+00 -1.48005872e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.967861202980835 2^p V(r_1,...,r_N) = 25.96786120298079 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.62330111e-01 3.81294365e+00 -1.27309161e+00 | 9.62330111e-01 3.81294365e+00 -1.27309161e+00 1 1.80170618e+00 7.56183452e-01 -2.54752359e+00 | 1.80170618e+00 7.56183452e-01 -2.54752359e+00 2 -1.05953301e+00 -1.69765425e+00 8.06796243e-01 | -1.05953301e+00 -1.69765425e+00 8.06796243e-01 3 -1.70450328e+00 -2.87147285e+00 3.01381895e+00 | -1.70450328e+00 -2.87147285e+00 3.01381895e+00 4 9.62330111e-01 3.81294365e+00 -1.27309161e+00 | 9.62330111e-01 3.81294365e+00 -1.27309161e+00 5 1.80170618e+00 7.56183452e-01 -2.54752359e+00 | 1.80170618e+00 7.56183452e-01 -2.54752359e+00 6 -1.05953301e+00 -1.69765425e+00 8.06796243e-01 | -1.05953301e+00 -1.69765425e+00 8.06796243e-01 7 -1.70450328e+00 -2.87147285e+00 3.01381895e+00 | -1.70450328e+00 -2.87147285e+00 3.01381895e+00 8 9.62330111e-01 3.81294365e+00 -1.27309161e+00 | 9.62330111e-01 3.81294365e+00 -1.27309161e+00 9 1.80170618e+00 7.56183452e-01 -2.54752359e+00 | 1.80170618e+00 7.56183452e-01 -2.54752359e+00 10 -1.05953301e+00 -1.69765425e+00 8.06796243e-01 | -1.05953301e+00 -1.69765425e+00 8.06796243e-01 11 -1.70450328e+00 -2.87147285e+00 3.01381895e+00 | -1.70450328e+00 -2.87147285e+00 3.01381895e+00 12 9.62330111e-01 3.81294365e+00 -1.27309161e+00 | 9.62330111e-01 3.81294365e+00 -1.27309161e+00 13 1.80170618e+00 7.56183452e-01 -2.54752359e+00 | 1.80170618e+00 7.56183452e-01 -2.54752359e+00 14 -1.05953301e+00 -1.69765425e+00 8.06796243e-01 | -1.05953301e+00 -1.69765425e+00 8.06796243e-01 15 -1.70450328e+00 -2.87147285e+00 3.01381895e+00 | -1.70450328e+00 -2.87147285e+00 3.01381895e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.456187899757875 2^p V(r_1,...,r_N) = 19.45618789975787 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.00508661e+00 -2.03538280e+00 2.17343641e+00 | -2.00508661e+00 -2.03538280e+00 2.17343641e+00 1 -4.66746289e-01 2.95671269e+00 -2.94539226e+00 | -4.66746289e-01 2.95671269e+00 -2.94539226e+00 2 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 | 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 3 1.62849127e+00 1.73734216e+00 4.75417860e+00 | 1.62849127e+00 1.73734216e+00 4.75417860e+00 4 -2.00508661e+00 -2.03538280e+00 2.17343641e+00 | -2.00508661e+00 -2.03538280e+00 2.17343641e+00 5 -4.66746289e-01 2.95671269e+00 -2.94539226e+00 | -4.66746289e-01 2.95671269e+00 -2.94539226e+00 6 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 | 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 7 1.62849127e+00 1.73734216e+00 4.75417860e+00 | 1.62849127e+00 1.73734216e+00 4.75417860e+00 8 -2.00508661e+00 -2.03538280e+00 2.17343641e+00 | -2.00508661e+00 -2.03538280e+00 2.17343641e+00 9 -4.66746289e-01 2.95671269e+00 -2.94539226e+00 | -4.66746289e-01 2.95671269e+00 -2.94539226e+00 10 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 | 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 11 1.62849127e+00 1.73734216e+00 4.75417860e+00 | 1.62849127e+00 1.73734216e+00 4.75417860e+00 12 -2.00508661e+00 -2.03538280e+00 2.17343641e+00 | -2.00508661e+00 -2.03538280e+00 2.17343641e+00 13 -4.66746289e-01 2.95671269e+00 -2.94539226e+00 | -4.66746289e-01 2.95671269e+00 -2.94539226e+00 14 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 | 8.43341626e-01 -2.65867205e+00 -3.98222275e+00 15 1.62849127e+00 1.73734216e+00 4.75417860e+00 | 1.62849127e+00 1.73734216e+00 4.75417860e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.54523323796317 2^p V(r_1,...,r_N) = 5.545233237963134 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.09656087e+00 -1.58879503e+00 1.39895057e+00 | 1.09656087e+00 -1.58879503e+00 1.39895057e+00 1 -5.11679866e-01 5.63120373e+00 -3.25022980e+00 | -5.11679866e-01 5.63120373e+00 -3.25022980e+00 2 -5.08571174e-01 -6.39434991e+00 2.61776785e+00 | -5.08571174e-01 -6.39434991e+00 2.61776785e+00 3 -7.63098283e-02 2.35194121e+00 -7.66488623e-01 | -7.63098283e-02 2.35194121e+00 -7.66488623e-01 4 1.09656087e+00 -1.58879503e+00 1.39895057e+00 | 1.09656087e+00 -1.58879503e+00 1.39895057e+00 5 -5.11679866e-01 5.63120373e+00 -3.25022980e+00 | -5.11679866e-01 5.63120373e+00 -3.25022980e+00 6 -5.08571174e-01 -6.39434991e+00 2.61776785e+00 | -5.08571174e-01 -6.39434991e+00 2.61776785e+00 7 -7.63098283e-02 2.35194121e+00 -7.66488623e-01 | -7.63098283e-02 2.35194121e+00 -7.66488623e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.121045824327997 2^p V(r_1,...,r_N) = 19.121045824327954 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37099883e+00 -7.49026950e-01 6.37974905e-01 | -1.37099883e+00 -7.49026950e-01 6.37974905e-01 1 4.02581622e-01 2.92899424e+00 8.70760479e-01 | 4.02581622e-01 2.92899424e+00 8.70760479e-01 2 1.17732620e+00 7.67139301e-01 1.66261947e+00 | 1.17732620e+00 7.67139301e-01 1.66261947e+00 3 -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 | -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 4 -1.37099883e+00 -7.49026950e-01 6.37974905e-01 | -1.37099883e+00 -7.49026950e-01 6.37974905e-01 5 4.02581622e-01 2.92899424e+00 8.70760479e-01 | 4.02581622e-01 2.92899424e+00 8.70760479e-01 6 1.17732620e+00 7.67139301e-01 1.66261947e+00 | 1.17732620e+00 7.67139301e-01 1.66261947e+00 7 -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 | -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 8 -1.37099883e+00 -7.49026950e-01 6.37974905e-01 | -1.37099883e+00 -7.49026950e-01 6.37974905e-01 9 4.02581622e-01 2.92899424e+00 8.70760479e-01 | 4.02581622e-01 2.92899424e+00 8.70760479e-01 10 1.17732620e+00 7.67139301e-01 1.66261947e+00 | 1.17732620e+00 7.67139301e-01 1.66261947e+00 11 -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 | -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 12 -1.37099883e+00 -7.49026950e-01 6.37974905e-01 | -1.37099883e+00 -7.49026950e-01 6.37974905e-01 13 4.02581622e-01 2.92899424e+00 8.70760479e-01 | 4.02581622e-01 2.92899424e+00 8.70760479e-01 14 1.17732620e+00 7.67139301e-01 1.66261947e+00 | 1.17732620e+00 7.67139301e-01 1.66261947e+00 15 -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 | -2.08908998e-01 -2.94710659e+00 -3.17135485e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.559596961440912 2^p V(r_1,...,r_N) = 3.5595969614409233 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.43947795e-01 -5.00774166e+00 -6.59458498e-01 | 1.43947795e-01 -5.00774166e+00 -6.59458498e-01 1 3.54798069e+00 1.06258818e+00 -4.03622747e+00 | 3.54798069e+00 1.06258818e+00 -4.03622747e+00 2 -1.95687020e+00 4.11138820e+00 3.97727152e-01 | -1.95687020e+00 4.11138820e+00 3.97727152e-01 3 -1.73505829e+00 -1.66234724e-01 4.29795882e+00 | -1.73505829e+00 -1.66234724e-01 4.29795882e+00 4 1.43947795e-01 -5.00774166e+00 -6.59458498e-01 | 1.43947795e-01 -5.00774166e+00 -6.59458498e-01 5 3.54798069e+00 1.06258818e+00 -4.03622747e+00 | 3.54798069e+00 1.06258818e+00 -4.03622747e+00 6 -1.95687020e+00 4.11138820e+00 3.97727152e-01 | -1.95687020e+00 4.11138820e+00 3.97727152e-01 7 -1.73505829e+00 -1.66234724e-01 4.29795882e+00 | -1.73505829e+00 -1.66234724e-01 4.29795882e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.268502356058891 2^p V(r_1,...,r_N) = 4.268502356058875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.40192804e-01 -2.57251946e+00 1.15401518e+00 | 5.40192804e-01 -2.57251946e+00 1.15401518e+00 1 -4.25293858e-01 2.85108142e+00 -1.48026278e+00 | -4.25293858e-01 2.85108142e+00 -1.48026278e+00 2 -8.71988302e-01 -2.48083879e+00 -1.54784624e+00 | -8.71988302e-01 -2.48083879e+00 -1.54784624e+00 3 7.57089356e-01 2.20227683e+00 1.87409384e+00 | 7.57089356e-01 2.20227683e+00 1.87409384e+00 4 5.40192804e-01 -2.57251946e+00 1.15401518e+00 | 5.40192804e-01 -2.57251946e+00 1.15401518e+00 5 -4.25293858e-01 2.85108142e+00 -1.48026278e+00 | -4.25293858e-01 2.85108142e+00 -1.48026278e+00 6 -8.71988302e-01 -2.48083879e+00 -1.54784624e+00 | -8.71988302e-01 -2.48083879e+00 -1.54784624e+00 7 7.57089356e-01 2.20227683e+00 1.87409384e+00 | 7.57089356e-01 2.20227683e+00 1.87409384e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 77.53097923752732 2^p V(r_1,...,r_N) = 77.53097923752699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 1 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 2 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 3 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 4 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 5 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 6 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 7 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 8 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 9 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 10 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 11 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 12 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 13 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 14 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 15 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 16 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 17 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 18 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 19 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 20 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 21 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 22 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 23 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 24 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 25 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 26 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 27 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 28 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 | 1.83353524e+01 -7.86350997e+00 -2.52000533e+01 29 -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 | -2.30407519e+01 -5.29818682e-02 -2.67252796e+01 30 -1.46684166e+01 -6.43397532e+00 1.63158795e+01 | -1.46684166e+01 -6.43397532e+00 1.63158795e+01 31 1.93738161e+01 1.43504672e+01 3.56094534e+01 | 1.93738161e+01 1.43504672e+01 3.56094534e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.280343570342694 2^p V(r_1,...,r_N) = 25.28034357034276 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 | -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 1 3.59381158e+00 3.01582335e+00 -1.25230509e+01 | 3.59381158e+00 3.01582335e+00 -1.25230509e+01 2 3.22631192e+00 -4.41709212e+00 1.28070103e+01 | 3.22631192e+00 -4.41709212e+00 1.28070103e+01 3 -2.49370415e+00 4.58716553e+00 1.01351421e+01 | -2.49370415e+00 4.58716553e+00 1.01351421e+01 4 -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 | -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 5 3.59381158e+00 3.01582335e+00 -1.25230509e+01 | 3.59381158e+00 3.01582335e+00 -1.25230509e+01 6 3.22631192e+00 -4.41709212e+00 1.28070103e+01 | 3.22631192e+00 -4.41709212e+00 1.28070103e+01 7 -2.49370415e+00 4.58716553e+00 1.01351421e+01 | -2.49370415e+00 4.58716553e+00 1.01351421e+01 8 -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 | -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 9 3.59381158e+00 3.01582335e+00 -1.25230509e+01 | 3.59381158e+00 3.01582335e+00 -1.25230509e+01 10 3.22631192e+00 -4.41709212e+00 1.28070103e+01 | 3.22631192e+00 -4.41709212e+00 1.28070103e+01 11 -2.49370415e+00 4.58716553e+00 1.01351421e+01 | -2.49370415e+00 4.58716553e+00 1.01351421e+01 12 -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 | -4.32641935e+00 -3.18589676e+00 -1.04191015e+01 13 3.59381158e+00 3.01582335e+00 -1.25230509e+01 | 3.59381158e+00 3.01582335e+00 -1.25230509e+01 14 3.22631192e+00 -4.41709212e+00 1.28070103e+01 | 3.22631192e+00 -4.41709212e+00 1.28070103e+01 15 -2.49370415e+00 4.58716553e+00 1.01351421e+01 | -2.49370415e+00 4.58716553e+00 1.01351421e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38.999914642696865 2^p V(r_1,...,r_N) = 38.99991464269708 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.52246471e+00 -1.64366120e+01 9.98601447e+00 | 9.52246471e+00 -1.64366120e+01 9.98601447e+00 1 -3.33113543e+00 1.47846756e+01 -2.09364631e+00 | -3.33113543e+00 1.47846756e+01 -2.09364631e+00 2 -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 | -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 3 4.22715828e+00 1.59363135e+01 -2.79389659e+00 | 4.22715828e+00 1.59363135e+01 -2.79389659e+00 4 9.52246471e+00 -1.64366120e+01 9.98601447e+00 | 9.52246471e+00 -1.64366120e+01 9.98601447e+00 5 -3.33113543e+00 1.47846756e+01 -2.09364631e+00 | -3.33113543e+00 1.47846756e+01 -2.09364631e+00 6 -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 | -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 7 4.22715828e+00 1.59363135e+01 -2.79389659e+00 | 4.22715828e+00 1.59363135e+01 -2.79389659e+00 8 9.52246471e+00 -1.64366120e+01 9.98601447e+00 | 9.52246471e+00 -1.64366120e+01 9.98601447e+00 9 -3.33113543e+00 1.47846756e+01 -2.09364631e+00 | -3.33113543e+00 1.47846756e+01 -2.09364631e+00 10 -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 | -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 11 4.22715828e+00 1.59363135e+01 -2.79389659e+00 | 4.22715828e+00 1.59363135e+01 -2.79389659e+00 12 9.52246471e+00 -1.64366120e+01 9.98601447e+00 | 9.52246471e+00 -1.64366120e+01 9.98601447e+00 13 -3.33113543e+00 1.47846756e+01 -2.09364631e+00 | -3.33113543e+00 1.47846756e+01 -2.09364631e+00 14 -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 | -1.04184876e+01 -1.42843772e+01 -5.09847157e+00 15 4.22715828e+00 1.59363135e+01 -2.79389659e+00 | 4.22715828e+00 1.59363135e+01 -2.79389659e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.931940753476947 2^p V(r_1,...,r_N) = 8.931940753476972 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.36463985e+00 -1.31762358e+01 -1.68971202e+01 | -8.36463985e+00 -1.31762358e+01 -1.68971202e+01 1 5.75741433e+00 1.39791504e+01 -1.32073327e+01 | 5.75741433e+00 1.39791504e+01 -1.32073327e+01 2 6.55370866e+00 -1.23118589e+01 1.48405721e+01 | 6.55370866e+00 -1.23118589e+01 1.48405721e+01 3 -3.94648314e+00 1.15089443e+01 1.52638808e+01 | -3.94648314e+00 1.15089443e+01 1.52638808e+01 4 -8.36463985e+00 -1.31762358e+01 -1.68971202e+01 | -8.36463985e+00 -1.31762358e+01 -1.68971202e+01 5 5.75741433e+00 1.39791504e+01 -1.32073327e+01 | 5.75741433e+00 1.39791504e+01 -1.32073327e+01 6 6.55370866e+00 -1.23118589e+01 1.48405721e+01 | 6.55370866e+00 -1.23118589e+01 1.48405721e+01 7 -3.94648314e+00 1.15089443e+01 1.52638808e+01 | -3.94648314e+00 1.15089443e+01 1.52638808e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38.81853083277188 2^p V(r_1,...,r_N) = 38.81853083277156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37731700e+01 -3.37142162e+00 1.14587048e-01 | -1.37731700e+01 -3.37142162e+00 1.14587048e-01 1 1.50335024e+01 -2.25183989e+00 1.75714832e+00 | 1.50335024e+01 -2.25183989e+00 1.75714832e+00 2 1.27201062e+01 3.34798940e+00 -7.32499656e+00 | 1.27201062e+01 3.34798940e+00 -7.32499656e+00 3 -1.39804386e+01 2.27527211e+00 5.45326119e+00 | -1.39804386e+01 2.27527211e+00 5.45326119e+00 4 -1.37731700e+01 -3.37142162e+00 1.14587048e-01 | -1.37731700e+01 -3.37142162e+00 1.14587048e-01 5 1.50335024e+01 -2.25183989e+00 1.75714832e+00 | 1.50335024e+01 -2.25183989e+00 1.75714832e+00 6 1.27201062e+01 3.34798940e+00 -7.32499656e+00 | 1.27201062e+01 3.34798940e+00 -7.32499656e+00 7 -1.39804386e+01 2.27527211e+00 5.45326119e+00 | -1.39804386e+01 2.27527211e+00 5.45326119e+00 8 -1.37731700e+01 -3.37142162e+00 1.14587048e-01 | -1.37731700e+01 -3.37142162e+00 1.14587048e-01 9 1.50335024e+01 -2.25183989e+00 1.75714832e+00 | 1.50335024e+01 -2.25183989e+00 1.75714832e+00 10 1.27201062e+01 3.34798940e+00 -7.32499656e+00 | 1.27201062e+01 3.34798940e+00 -7.32499656e+00 11 -1.39804386e+01 2.27527211e+00 5.45326119e+00 | -1.39804386e+01 2.27527211e+00 5.45326119e+00 12 -1.37731700e+01 -3.37142162e+00 1.14587048e-01 | -1.37731700e+01 -3.37142162e+00 1.14587048e-01 13 1.50335024e+01 -2.25183989e+00 1.75714832e+00 | 1.50335024e+01 -2.25183989e+00 1.75714832e+00 14 1.27201062e+01 3.34798940e+00 -7.32499656e+00 | 1.27201062e+01 3.34798940e+00 -7.32499656e+00 15 -1.39804386e+01 2.27527211e+00 5.45326119e+00 | -1.39804386e+01 2.27527211e+00 5.45326119e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.562099406320527 2^p V(r_1,...,r_N) = 10.562099406320527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.14605041e+01 -1.05601337e+01 -2.23968252e+01 | -1.14605041e+01 -1.05601337e+01 -2.23968252e+01 1 1.14322052e+01 2.47197685e+00 -1.01441633e+01 | 1.14322052e+01 2.47197685e+00 -1.01441633e+01 2 1.44515594e+01 -5.29864910e+00 1.52264043e+01 | 1.44515594e+01 -5.29864910e+00 1.52264043e+01 3 -1.44232605e+01 1.33868059e+01 1.73145841e+01 | -1.44232605e+01 1.33868059e+01 1.73145841e+01 4 -1.14605041e+01 -1.05601337e+01 -2.23968252e+01 | -1.14605041e+01 -1.05601337e+01 -2.23968252e+01 5 1.14322052e+01 2.47197685e+00 -1.01441633e+01 | 1.14322052e+01 2.47197685e+00 -1.01441633e+01 6 1.44515594e+01 -5.29864910e+00 1.52264043e+01 | 1.44515594e+01 -5.29864910e+00 1.52264043e+01 7 -1.44232605e+01 1.33868059e+01 1.73145841e+01 | -1.44232605e+01 1.33868059e+01 1.73145841e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.42256782490103 2^p V(r_1,...,r_N) = -16.42256782490105 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.15065965e+00 -3.96875946e+00 -3.41571212e+00 | -6.15065965e+00 -3.96875946e+00 -3.41571212e+00 1 4.41040966e+00 2.70125788e+00 1.59903436e+00 | 4.41040966e+00 2.70125788e+00 1.59903436e+00 2 6.40584369e+00 -2.69987248e+00 2.65032104e+00 | 6.40584369e+00 -2.69987248e+00 2.65032104e+00 3 -4.66559370e+00 3.96737406e+00 -8.33643278e-01 | -4.66559370e+00 3.96737406e+00 -8.33643278e-01 4 -6.15065965e+00 -3.96875946e+00 -3.41571212e+00 | -6.15065965e+00 -3.96875946e+00 -3.41571212e+00 5 4.41040966e+00 2.70125788e+00 1.59903436e+00 | 4.41040966e+00 2.70125788e+00 1.59903436e+00 6 6.40584369e+00 -2.69987248e+00 2.65032104e+00 | 6.40584369e+00 -2.69987248e+00 2.65032104e+00 7 -4.66559370e+00 3.96737406e+00 -8.33643278e-01 | -4.66559370e+00 3.96737406e+00 -8.33643278e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca H O Si, PBC = TTT (Configuration in file "config-CaHOSi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -40.92104771572835 2^p V(r_1,...,r_N) = -40.92104771572693 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 1 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 2 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 3 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 4 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 5 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 6 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 7 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 8 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 9 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 10 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 11 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 12 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 13 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 14 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 15 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 16 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 17 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 18 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 19 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 20 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 21 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 22 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 23 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 24 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 25 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 26 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 27 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 28 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 | 3.91560478e+00 -1.09484478e+00 -2.47466714e+00 29 6.09082015e+00 -8.20418660e+00 4.46464012e+00 | 6.09082015e+00 -8.20418660e+00 4.46464012e+00 30 -2.36198140e+00 1.16325245e+01 5.26619725e+00 | -2.36198140e+00 1.16325245e+01 5.26619725e+00 31 -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 | -7.64444353e+00 -2.33349313e+00 -7.25617023e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca H O Si, PBC = TTF (Configuration in file "config-CaHOSi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -36.85266451358334 2^p V(r_1,...,r_N) = -36.83820630985378 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.53077731e+00 -2.30193650e+00 -1.27641233e+00 | 2.53236811e+00 -2.30093533e+00 -1.29022288e+00 ERR 1 -5.16955675e+00 -1.11394532e-01 -1.16509395e+01 | -5.16876215e+00 -1.10248618e-01 -1.16502319e+01 ERR 2 1.86178077e-01 1.25151580e+00 6.08107598e+00 | 1.87160684e-01 1.25132922e+00 6.07942699e+00 ERR 3 2.45260136e+00 1.16181523e+00 6.84627581e+00 | 2.44923335e+00 1.15985473e+00 6.86102780e+00 ERR 4 2.53077731e+00 -2.30193650e+00 -1.27641233e+00 | 2.53236811e+00 -2.30093533e+00 -1.29022288e+00 ERR 5 -5.16955675e+00 -1.11394532e-01 -1.16509395e+01 | -5.16876215e+00 -1.10248618e-01 -1.16502319e+01 ERR 6 1.86178077e-01 1.25151580e+00 6.08107598e+00 | 1.87160684e-01 1.25132922e+00 6.07942699e+00 ERR 7 2.45260136e+00 1.16181523e+00 6.84627581e+00 | 2.44923335e+00 1.15985473e+00 6.86102780e+00 ERR 8 2.53077731e+00 -2.30193650e+00 -1.27641233e+00 | 2.53236811e+00 -2.30093533e+00 -1.29022288e+00 ERR 9 -5.16955675e+00 -1.11394532e-01 -1.16509395e+01 | -5.16876215e+00 -1.10248618e-01 -1.16502319e+01 ERR 10 1.86178077e-01 1.25151580e+00 6.08107598e+00 | 1.87160684e-01 1.25132922e+00 6.07942699e+00 ERR 11 2.45260136e+00 1.16181523e+00 6.84627581e+00 | 2.44923335e+00 1.15985473e+00 6.86102780e+00 ERR 12 2.53077731e+00 -2.30193650e+00 -1.27641233e+00 | 2.53236811e+00 -2.30093533e+00 -1.29022288e+00 ERR 13 -5.16955675e+00 -1.11394532e-01 -1.16509395e+01 | -5.16876215e+00 -1.10248618e-01 -1.16502319e+01 ERR 14 1.86178077e-01 1.25151580e+00 6.08107598e+00 | 1.87160684e-01 1.25132922e+00 6.07942699e+00 ERR 15 2.45260136e+00 1.16181523e+00 6.84627581e+00 | 2.44923335e+00 1.15985473e+00 6.86102780e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca H O Si, PBC = TFT (Configuration in file "config-CaHOSi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -37.83414760701019 2^p V(r_1,...,r_N) = -37.82833122964014 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81210583e+00 -2.21017094e+00 2.83331192e+00 | -1.81229129e+00 -2.20961492e+00 2.83562094e+00 ERR 1 8.14689727e+00 1.14376738e+01 -2.64314025e+00 | 8.14577940e+00 1.14362305e+01 -2.64131335e+00 ERR 2 7.85424411e-01 -1.05581628e+01 -5.09509805e+00 | 7.86313836e-01 -1.05648639e+01 -5.09536022e+00 ERR 3 -7.12021585e+00 1.33065994e+00 4.90492638e+00 | -7.11980195e+00 1.33824839e+00 4.90105263e+00 ERR 4 -1.81210583e+00 -2.21017094e+00 2.83331192e+00 | -1.81229129e+00 -2.20961492e+00 2.83562094e+00 ERR 5 8.14689727e+00 1.14376738e+01 -2.64314025e+00 | 8.14577940e+00 1.14362305e+01 -2.64131335e+00 ERR 6 7.85424411e-01 -1.05581628e+01 -5.09509805e+00 | 7.86313836e-01 -1.05648639e+01 -5.09536022e+00 ERR 7 -7.12021585e+00 1.33065994e+00 4.90492638e+00 | -7.11980195e+00 1.33824839e+00 4.90105263e+00 ERR 8 -1.81210583e+00 -2.21017094e+00 2.83331192e+00 | -1.81229129e+00 -2.20961492e+00 2.83562094e+00 ERR 9 8.14689727e+00 1.14376738e+01 -2.64314025e+00 | 8.14577940e+00 1.14362305e+01 -2.64131335e+00 ERR 10 7.85424411e-01 -1.05581628e+01 -5.09509805e+00 | 7.86313836e-01 -1.05648639e+01 -5.09536022e+00 ERR 11 -7.12021585e+00 1.33065994e+00 4.90492638e+00 | -7.11980195e+00 1.33824839e+00 4.90105263e+00 ERR 12 -1.81210583e+00 -2.21017094e+00 2.83331192e+00 | -1.81229129e+00 -2.20961492e+00 2.83562094e+00 ERR 13 8.14689727e+00 1.14376738e+01 -2.64314025e+00 | 8.14577940e+00 1.14362305e+01 -2.64131335e+00 ERR 14 7.85424411e-01 -1.05581628e+01 -5.09509805e+00 | 7.86313836e-01 -1.05648639e+01 -5.09536022e+00 ERR 15 -7.12021585e+00 1.33065994e+00 4.90492638e+00 | -7.11980195e+00 1.33824839e+00 4.90105263e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca H O Si, PBC = TFF (Configuration in file "config-CaHOSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.131020631582956 2^p V(r_1,...,r_N) = -16.127002100532202 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30822111e+00 -4.51476456e+00 -9.70284010e-01 | -1.30895192e+00 -4.51469884e+00 -9.83199487e-01 ERR 1 6.93268353e-01 3.14469291e+00 1.90611476e+00 | 6.93199557e-01 3.14363473e+00 1.90612655e+00 ERR 2 6.50680184e+00 -4.28443298e+00 -1.94147908e+00 | 6.50786066e+00 -4.28317242e+00 -1.92848143e+00 ERR 3 -5.89184908e+00 5.65450464e+00 1.00564833e+00 | -5.89210829e+00 5.65423652e+00 1.00555437e+00 ERR 4 -1.30822111e+00 -4.51476456e+00 -9.70284010e-01 | -1.30895192e+00 -4.51469884e+00 -9.83199487e-01 ERR 5 6.93268353e-01 3.14469291e+00 1.90611476e+00 | 6.93199557e-01 3.14363473e+00 1.90612655e+00 ERR 6 6.50680184e+00 -4.28443298e+00 -1.94147908e+00 | 6.50786066e+00 -4.28317242e+00 -1.92848143e+00 ERR 7 -5.89184908e+00 5.65450464e+00 1.00564833e+00 | -5.89210829e+00 5.65423652e+00 1.00555437e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca H O Si, PBC = FTT (Configuration in file "config-CaHOSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -51.018476406824284 2^p V(r_1,...,r_N) = -51.005980726637375 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.29737397e+00 3.71209579e+00 2.06897810e+00 | -9.29370028e+00 3.71113274e+00 2.06831183e+00 ERR 1 2.32317711e+00 -2.14828429e+00 1.50278129e+00 | 2.32156740e+00 -2.15064739e+00 1.50388867e+00 ERR 2 7.81356976e+00 1.95289151e+00 -1.56029496e+00 | 7.82323037e+00 1.96486667e+00 -1.56249866e+00 ERR 3 -8.39372897e-01 -3.51670300e+00 -2.01146444e+00 | -8.51097497e-01 -3.52535201e+00 -2.00970183e+00 ERR 4 -9.29737397e+00 3.71209579e+00 2.06897810e+00 | -9.29370028e+00 3.71113274e+00 2.06831183e+00 ERR 5 2.32317711e+00 -2.14828429e+00 1.50278129e+00 | 2.32156740e+00 -2.15064739e+00 1.50388867e+00 ERR 6 7.81356976e+00 1.95289151e+00 -1.56029496e+00 | 7.82323037e+00 1.96486667e+00 -1.56249866e+00 ERR 7 -8.39372897e-01 -3.51670300e+00 -2.01146444e+00 | -8.51097497e-01 -3.52535201e+00 -2.00970183e+00 ERR 8 -9.29737397e+00 3.71209579e+00 2.06897810e+00 | -9.29370028e+00 3.71113274e+00 2.06831183e+00 ERR 9 2.32317711e+00 -2.14828429e+00 1.50278129e+00 | 2.32156740e+00 -2.15064739e+00 1.50388867e+00 ERR 10 7.81356976e+00 1.95289151e+00 -1.56029496e+00 | 7.82323037e+00 1.96486667e+00 -1.56249866e+00 ERR 11 -8.39372897e-01 -3.51670300e+00 -2.01146444e+00 | -8.51097497e-01 -3.52535201e+00 -2.00970183e+00 ERR 12 -9.29737397e+00 3.71209579e+00 2.06897810e+00 | -9.29370028e+00 3.71113274e+00 2.06831183e+00 ERR 13 2.32317711e+00 -2.14828429e+00 1.50278129e+00 | 2.32156740e+00 -2.15064739e+00 1.50388867e+00 ERR 14 7.81356976e+00 1.95289151e+00 -1.56029496e+00 | 7.82323037e+00 1.96486667e+00 -1.56249866e+00 ERR 15 -8.39372897e-01 -3.51670300e+00 -2.01146444e+00 | -8.51097497e-01 -3.52535201e+00 -2.00970183e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca H O Si, PBC = FTF (Configuration in file "config-CaHOSi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.924066456411062 2^p V(r_1,...,r_N) = -14.915250003883138 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.79472217e+00 5.60424424e+00 -7.47337321e+00 | -1.81409268e+00 5.60866481e+00 -7.46817828e+00 ERR 1 -1.06387048e+00 -2.84183031e+00 -1.45048500e-03 | -1.04274573e+00 -2.84927058e+00 -7.41531774e-04 ERR 2 2.47790129e+00 6.82399857e+00 2.85229749e+00 | 2.47593229e+00 6.82442278e+00 2.84956565e+00 ERR 3 3.80691354e-01 -9.58641250e+00 4.62252620e+00 | 3.80906130e-01 -9.58381701e+00 4.61935416e+00 ERR 4 -1.79472217e+00 5.60424424e+00 -7.47337321e+00 | -1.81409268e+00 5.60866481e+00 -7.46817828e+00 ERR 5 -1.06387048e+00 -2.84183031e+00 -1.45048500e-03 | -1.04274573e+00 -2.84927058e+00 -7.41531774e-04 ERR 6 2.47790129e+00 6.82399857e+00 2.85229749e+00 | 2.47593229e+00 6.82442278e+00 2.84956565e+00 ERR 7 3.80691354e-01 -9.58641250e+00 4.62252620e+00 | 3.80906130e-01 -9.58381701e+00 4.61935416e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca H O Si, PBC = FFT (Configuration in file "config-CaHOSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.408256292906067 2^p V(r_1,...,r_N) = -17.408247985234024 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.17001364e+00 -2.08737862e+00 -3.35433056e+00 | 3.16998288e+00 -2.08740183e+00 -3.35431419e+00 ERR 1 1.04655994e+00 5.86577570e+00 -2.04066340e+00 | 1.04659087e+00 5.86579734e+00 -2.04067726e+00 ERR 2 -3.00486005e+00 -6.89635182e+00 3.36454034e+00 | -3.00486151e+00 -6.89634952e+00 3.36453840e+00 ERR 3 -1.21171352e+00 3.11795474e+00 2.03045361e+00 | -1.21171224e+00 3.11795401e+00 2.03045305e+00 ERR 4 3.17001364e+00 -2.08737862e+00 -3.35433056e+00 | 3.16998288e+00 -2.08740183e+00 -3.35431419e+00 ERR 5 1.04655994e+00 5.86577570e+00 -2.04066340e+00 | 1.04659087e+00 5.86579734e+00 -2.04067726e+00 ERR 6 -3.00486005e+00 -6.89635182e+00 3.36454034e+00 | -3.00486151e+00 -6.89634952e+00 3.36453840e+00 ERR 7 -1.21171352e+00 3.11795474e+00 2.03045361e+00 | -1.21171224e+00 3.11795401e+00 2.03045305e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model.